iterations/neb1_max2_image04_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 09:35:10
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 48 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 62 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.76 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.72 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 54 2.77 40 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 66 2.76 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.16 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 43 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.566 0.375 0.328- 71 1.22 66 1.95
66 0.457 0.559 0.301- 69 1.03 65 1.95 62 2.16 49 2.72 60 2.76
67 0.248 0.505 0.330- 70 1.01 68 1.58
68 0.103 0.645 0.329- 70 0.99 67 1.58
69 0.428 0.537 0.332- 66 1.03
70 0.151 0.550 0.317- 68 0.99 67 1.01
71 0.609 0.346 0.367- 65 1.22
72 0.330 0.478 0.393-
73 0.464 0.466 0.395-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660749250 0.663051690 0.000704380
0.410980170 0.913070840 0.000541240
0.410947430 0.663138070 0.000747900
0.160771550 0.913102210 0.000960810
0.910710440 0.412927050 0.000739270
0.911098050 0.162723550 0.001062040
0.661011350 0.412930740 0.000832390
0.160994460 0.162976420 0.000708910
0.910804250 0.913043320 0.001105300
0.910517620 0.663206050 0.000594510
0.660727250 0.912992180 0.000781010
0.160772820 0.663118700 0.000615440
0.661000860 0.162720080 0.000933040
0.411139160 0.412808420 0.000738240
0.411022830 0.162807240 0.000890220
0.160922050 0.412844170 0.000595130
0.744340730 0.745851760 0.079785310
0.744687570 0.495499530 0.079823060
0.494443870 0.746162390 0.079686960
0.994360670 0.495755080 0.079410940
0.494569260 0.995736280 0.079972510
0.244760420 0.245890980 0.079842130
0.244625610 0.996232910 0.079691070
0.995013100 0.245429330 0.079911180
0.494639930 0.495739160 0.079629040
0.244289300 0.745826900 0.079681000
0.244554120 0.495559730 0.079421580
0.994533390 0.745617960 0.079779990
0.744968770 0.245251320 0.079930760
0.744367700 0.995711820 0.080102010
0.494604230 0.245652010 0.079939040
0.994895000 0.995099820 0.080395880
0.328465160 0.328264050 0.157458850
0.077804680 0.578206530 0.156740340
0.077786610 0.328198660 0.157369900
0.827896610 0.578047390 0.157282110
0.578113560 0.078673180 0.157903360
0.577967810 0.828641170 0.157714890
0.327828810 0.078980040 0.157732110
0.827707470 0.829217850 0.157559860
0.578685490 0.578309470 0.157210010
0.579320380 0.328053380 0.157336350
0.328089750 0.578612960 0.156843150
0.828896780 0.327470060 0.157652430
0.327214580 0.830212430 0.157081140
0.077933290 0.078535710 0.157914590
0.078370110 0.827979540 0.158107700
0.828463730 0.078222620 0.158053250
0.412727480 0.409881150 0.235522860
0.411652180 0.160522690 0.237017880
0.160096950 0.410076540 0.235428870
0.661892670 0.160952760 0.237150400
0.161453740 0.660999970 0.235891550
0.910935510 0.911611300 0.237279380
0.909431230 0.662143760 0.235485910
0.661143610 0.911680120 0.237069140
0.161177960 0.160813990 0.237014150
0.910840790 0.411227280 0.236762690
0.911479340 0.161120230 0.237322400
0.662571360 0.411066190 0.236705670
0.411331660 0.912044860 0.236890780
0.411968300 0.663415680 0.235039270
0.161469840 0.912028320 0.237081700
0.661419320 0.661797230 0.236831270
0.565928510 0.374795630 0.327962490
0.456853620 0.559195970 0.300714100
0.247718360 0.505172970 0.330024880
0.103256990 0.645347840 0.329298630
0.428276260 0.537031380 0.331794640
0.150662070 0.549657350 0.317013720
0.609007540 0.346246350 0.367330600
0.330162800 0.477613890 0.392709300
0.464338010 0.465773200 0.394926780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66074925 0.66305169 0.00070438
0.41098017 0.91307084 0.00054124
0.41094743 0.66313807 0.00074790
0.16077155 0.91310221 0.00096081
0.91071044 0.41292705 0.00073927
0.91109805 0.16272355 0.00106204
0.66101135 0.41293074 0.00083239
0.16099446 0.16297642 0.00070891
0.91080425 0.91304332 0.00110530
0.91051762 0.66320605 0.00059451
0.66072725 0.91299218 0.00078101
0.16077282 0.66311870 0.00061544
0.66100086 0.16272008 0.00093304
0.41113916 0.41280842 0.00073824
0.41102283 0.16280724 0.00089022
0.16092205 0.41284417 0.00059513
0.74434073 0.74585176 0.07978531
0.74468757 0.49549953 0.07982306
0.49444387 0.74616239 0.07968696
0.99436067 0.49575508 0.07941094
0.49456926 0.99573628 0.07997251
0.24476042 0.24589098 0.07984213
0.24462561 0.99623291 0.07969107
0.99501310 0.24542933 0.07991118
0.49463993 0.49573916 0.07962904
0.24428930 0.74582690 0.07968100
0.24455412 0.49555973 0.07942158
0.99453339 0.74561796 0.07977999
0.74496877 0.24525132 0.07993076
0.74436770 0.99571182 0.08010201
0.49460423 0.24565201 0.07993904
0.99489500 0.99509982 0.08039588
0.32846516 0.32826405 0.15745885
0.07780468 0.57820653 0.15674034
0.07778661 0.32819866 0.15736990
0.82789661 0.57804739 0.15728211
0.57811356 0.07867318 0.15790336
0.57796781 0.82864117 0.15771489
0.32782881 0.07898004 0.15773211
0.82770747 0.82921785 0.15755986
0.57868549 0.57830947 0.15721001
0.57932038 0.32805338 0.15733635
0.32808975 0.57861296 0.15684315
0.82889678 0.32747006 0.15765243
0.32721458 0.83021243 0.15708114
0.07793329 0.07853571 0.15791459
0.07837011 0.82797954 0.15810770
0.82846373 0.07822262 0.15805325
0.41272748 0.40988115 0.23552286
0.41165218 0.16052269 0.23701788
0.16009695 0.41007654 0.23542887
0.66189267 0.16095276 0.23715040
0.16145374 0.66099997 0.23589155
0.91093551 0.91161130 0.23727938
0.90943123 0.66214376 0.23548591
0.66114361 0.91168012 0.23706914
0.16117796 0.16081399 0.23701415
0.91084079 0.41122728 0.23676269
0.91147934 0.16112023 0.23732240
0.66257136 0.41106619 0.23670567
0.41133166 0.91204486 0.23689078
0.41196830 0.66341568 0.23503927
0.16146984 0.91202832 0.23708170
0.66141932 0.66179723 0.23683127
0.56592851 0.37479563 0.32796249
0.45685362 0.55919597 0.30071410
0.24771836 0.50517297 0.33002488
0.10325699 0.64534784 0.32929863
0.42827626 0.53703138 0.33179464
0.15066207 0.54965735 0.31701372
0.60900754 0.34624635 0.36733060
0.33016280 0.47761389 0.39270930
0.46433801 0.46577320 0.39492678
position of ions in cartesian coordinates (Angst):
11.00125343 6.36631488 0.02046394
9.61805732 8.76688283 0.01572433
8.23220474 6.36714426 0.02172830
6.84419354 8.76718403 0.02791385
12.38599466 3.96473407 0.02147758
11.00330169 1.56239608 0.03085482
9.61762655 3.96476950 0.02418294
2.68838079 1.56482402 0.02059555
15.15940381 8.76661860 0.03211163
13.77126578 6.36779698 0.01727195
12.38654190 8.76612758 0.02269022
5.45843676 6.36695828 0.01788002
8.23048019 1.56236276 0.02710706
6.84664077 3.96359504 0.02144765
5.45948221 1.56319963 0.02586304
4.07270714 3.96393829 0.01728996
12.38702169 7.16132276 2.31795571
11.00305223 4.75755673 2.31905244
9.61816243 7.16430529 2.31509841
13.77256928 4.76001041 2.30707936
11.00305276 9.56059806 2.32339432
4.07671816 2.36093118 2.31960647
8.23470583 9.56536647 2.31521781
12.39213465 2.35649863 2.32161254
8.23212770 4.75985755 2.31341569
6.84286422 7.16108407 2.31492525
5.45845694 4.75813475 2.30738848
15.15958636 7.15907792 2.31780115
9.61893165 2.35478946 2.32218139
13.77240722 9.56036320 2.32715661
6.84538651 2.35863670 2.32242194
16.54658548 9.55448706 2.33569424
5.46137507 3.15183920 4.57455941
4.06787108 5.55167100 4.55368496
2.68176484 3.15121135 4.57197520
12.38318230 5.55014301 4.56942469
6.84560737 0.75538340 4.58747350
11.00140082 7.95622829 4.58199799
4.07242671 0.75832972 4.58249827
13.77343598 7.96176530 4.57749400
9.62165663 5.55265938 4.56733001
8.24141370 3.14981644 4.57100049
6.84500938 5.55557335 4.55667184
11.00520841 3.14421567 4.58018338
8.23003531 7.97131480 4.56358602
1.29939722 0.75406347 4.58779976
5.45874391 7.94987563 4.59341007
9.61871674 0.75105733 4.59182817
6.84802314 3.93548875 6.84250721
5.45379547 1.54126444 6.88594114
4.04821712 3.93736479 6.83977657
8.23057055 1.54539377 6.88979117
5.45424098 6.34661522 6.85321854
15.15292074 8.75286901 6.89353835
13.75333234 6.35759736 6.84143372
12.38388470 8.75352978 6.88743037
2.67842792 1.54406137 6.88583278
12.37801725 3.94841366 6.87852726
10.99864109 1.54700174 6.89478818
9.62458619 3.94686695 6.87687069
9.61626678 8.75703185 6.88224858
8.24506194 6.36980975 6.82845775
6.84598235 8.75687304 6.88779527
11.00172839 6.35427014 6.88051967
8.35205267 3.59861385 9.52810144
8.16496429 5.36914042 8.73646998
5.54682906 4.85043662 9.58801884
4.72225271 6.19633072 9.56691953
7.72526171 5.15632630 9.63943464
4.71737268 5.27755501 9.21001326
8.67140405 3.32449691 10.67184000
6.30810987 4.58582711 11.40915245
7.73005860 4.47213830 11.47357559
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4220099E+04 (-0.2537794E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.996158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850805
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -404018.43068308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10482213
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00312550
eigenvalues EBANDS = 2480.96664008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.09884211 eV
energy without entropy = 4220.10196761 energy(sigma->0) = 4220.09988394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4322153E+04 (-0.3919274E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.996158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850805
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -404018.43068308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10482213
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00086762
eigenvalues EBANDS = -1841.18827962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.05381970 eV
energy without entropy = -102.05295208 energy(sigma->0) = -102.05353050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3234088E+03 (-0.3021484E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.996158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850805
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -404018.43068308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10482213
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00869435
eigenvalues EBANDS = -2164.60663101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.46260913 eV
energy without entropy = -425.47130348 energy(sigma->0) = -425.46550724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8679185E+01 (-0.8569514E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.996158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850805
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -404018.43068308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10482213
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01055576
eigenvalues EBANDS = -2173.28767775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.14179446 eV
energy without entropy = -434.15235021 energy(sigma->0) = -434.14531304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.2880751E+00 (-0.2873724E+00)
number of electron 674.0000009 magnetization 69.8650431
augmentation part 188.2242924 magnetization 53.6624414
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14363.996158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97868E+01 rms(broyden)= 0.97864E+01
rms(prec ) = 0.98657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850805
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -404018.43068308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.10482213
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058118
eigenvalues EBANDS = -2173.57577823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.42986952 eV
energy without entropy = -434.44045070 energy(sigma->0) = -434.43339658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.4508942E+02 (-0.1087530E+02)
number of electron 674.0000010 magnetization 67.6535012
augmentation part 199.9539630 magnetization 50.7286328
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.905819 electrons x Angstroem
Tr[quadrupol] -14351.031724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024004 eV
added-field ion interaction 7.660851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77038E+01 rms(broyden)= 0.77028E+01
rms(prec ) = 0.84193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7796
0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.28916168
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403175.98976904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75486231
PAW double counting = 51888.78776432 -50180.64238222
entropy T*S EENTRO = -0.00119721
eigenvalues EBANDS = -2893.48965084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.34045428 eV
energy without entropy = -389.33925707 energy(sigma->0) = -389.34005521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.4174525E+03 (-0.4071635E+02)
number of electron 674.0000009 magnetization 66.3246206
augmentation part 181.4626174 magnetization 46.4592422
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.692715 electrons x Angstroem
Tr[quadrupol] -14360.313599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.310396 eV
added-field ion interaction -296.224386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14947E+02 rms(broyden)= 0.14947E+02
rms(prec ) = 0.20411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
0.9204 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1056.11753206
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403971.39709823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.76254627
PAW double counting = 54969.87170678 -53286.85761478
entropy T*S EENTRO = -0.00192731
eigenvalues EBANDS = -2175.23885223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -806.79295071 eV
energy without entropy = -806.79102339 energy(sigma->0) = -806.79230827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) : 0.3234023E+03 (-0.1060761E+02)
number of electron 674.0000010 magnetization 62.9310264
augmentation part 194.9671586 magnetization 52.2424666
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.447524 electrons x Angstroem
Tr[quadrupol] -14367.391824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061298 eV
added-field ion interaction 59.749598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86018E+01 rms(broyden)= 0.86014E+01
rms(prec ) = 0.96954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
1.3117 0.3320 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.34061451
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403794.73690095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60755510
PAW double counting = 56647.75430571 -54986.60198590
entropy T*S EENTRO = 0.00544597
eigenvalues EBANDS = -2362.71048511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.39069394 eV
energy without entropy = -483.39613991 energy(sigma->0) = -483.39250926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) : 0.6849496E+02 (-0.7341023E+01)
number of electron 674.0000010 magnetization 59.7418910
augmentation part 200.3738679 magnetization 51.1759401
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.368511 electrons x Angstroem
Tr[quadrupol] -14342.811580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003973 eV
added-field ion interaction -11.912574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59235E+01 rms(broyden)= 0.59233E+01
rms(prec ) = 0.80139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
1.7641 0.6464 0.3264 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.73576801
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403046.12972330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99307029
PAW double counting = 59832.20703785 -58207.12644609
entropy T*S EENTRO = 0.00717299
eigenvalues EBANDS = -2941.53337209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89573561 eV
energy without entropy = -414.90290860 energy(sigma->0) = -414.89812661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) : 0.4801194E+02 (-0.3007303E+01)
number of electron 674.0000010 magnetization 57.3720588
augmentation part 200.1525397 magnetization 42.7407655
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.371242 electrons x Angstroem
Tr[quadrupol] -14370.210032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055008 eV
added-field ion interaction -36.144620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24699E+01 rms(broyden)= 0.24697E+01
rms(prec ) = 0.30438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
1.9438 0.6481 0.6481 0.3137 0.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.45268710
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403687.89929134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.91561770
PAW double counting = 60865.97294354 -59240.09961761
entropy T*S EENTRO = -0.02144923
eigenvalues EBANDS = -2234.15544083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.88379393 eV
energy without entropy = -366.86234470 energy(sigma->0) = -366.87664419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.3616857E+01 (-0.1387511E+01)
number of electron 674.0000010 magnetization 55.9529699
augmentation part 201.3391749 magnetization 39.7299120
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.297446 electrons x Angstroem
Tr[quadrupol] -14368.432421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002588 eV
added-field ion interaction 5.178004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25359E+01 rms(broyden)= 0.25353E+01
rms(prec ) = 0.31997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
2.1395 0.5760 0.5760 0.6096 0.3071 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.82772996
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403619.93168447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.73159366
PAW double counting = 61456.14383852 -59836.14703759
entropy T*S EENTRO = 0.00701412
eigenvalues EBANDS = -2338.08286164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.50065071 eV
energy without entropy = -370.50766484 energy(sigma->0) = -370.50298876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) : 0.1243853E+01 (-0.3952421E+00)
number of electron 674.0000010 magnetization 54.6585858
augmentation part 201.1234097 magnetization 38.7837451
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.587366 electrons x Angstroem
Tr[quadrupol] -14363.905903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010093 eV
added-field ion interaction 15.482405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16163E+01 rms(broyden)= 0.16162E+01
rms(prec ) = 0.18412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.0634 0.6805 0.6805 0.1163 0.5534 0.5534 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.12462643
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403546.32355827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.88262224
PAW double counting = 61805.84924520 -60189.03718046
entropy T*S EENTRO = -0.00878471
eigenvalues EBANDS = -2416.69452449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.25679732 eV
energy without entropy = -369.24801261 energy(sigma->0) = -369.25386909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) :-0.2638994E+01 (-0.2486490E+00)
number of electron 674.0000010 magnetization 53.7051533
augmentation part 200.9551672 magnetization 38.3278398
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.484815 electrons x Angstroem
Tr[quadrupol] -14361.288902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006876 eV
added-field ion interaction 11.332755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15441E+01 rms(broyden)= 0.15440E+01
rms(prec ) = 0.16381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.0108 0.7655 0.7655 0.5704 0.5704 0.1163 0.2974 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.97819320
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403500.66734167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04539835
PAW double counting = 61631.71472487 -60012.19358496
entropy T*S EENTRO = -0.00813404
eigenvalues EBANDS = -2461.71580425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.89579176 eV
energy without entropy = -371.88765772 energy(sigma->0) = -371.89308041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) :-0.2536560E+01 (-0.1042205E+00)
number of electron 674.0000010 magnetization 51.9541240
augmentation part 200.7675602 magnetization 35.9824534
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.471261 electrons x Angstroem
Tr[quadrupol] -14361.779131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006497 eV
added-field ion interaction 26.482568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94692E+00 rms(broyden)= 0.94689E+00
rms(prec ) = 0.96443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
2.0326 0.9964 0.9964 0.5229 0.5229 0.5840 0.1163 0.3047 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.12838570
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403504.67249759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.38935944
PAW double counting = 61506.42774962 -59884.91440182
entropy T*S EENTRO = -0.01223954
eigenvalues EBANDS = -2474.72946422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.43235168 eV
energy without entropy = -374.42011214 energy(sigma->0) = -374.42827183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.5159962E+01 (-0.1191819E+00)
number of electron 674.0000010 magnetization 47.8590945
augmentation part 200.6857898 magnetization 32.2981087
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.556593 electrons x Angstroem
Tr[quadrupol] -14362.127110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009063 eV
added-field ion interaction 39.581096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.10895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
2.0546 1.2882 1.2882 0.5728 0.5728 0.6776 0.1163 0.3099 0.3162 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.22434723
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403508.06266392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.76738943
PAW double counting = 61530.00784197 -59908.54538292
entropy T*S EENTRO = -0.01066254
eigenvalues EBANDS = -2485.92394007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.59231410 eV
energy without entropy = -379.58165155 energy(sigma->0) = -379.58875992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11679
total energy-change (2. order) :-0.8072125E+01 (-0.2755365E+00)
number of electron 674.0000010 magnetization 46.3582646
augmentation part 200.5194918 magnetization 31.5048911
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.641356 electrons x Angstroem
Tr[quadrupol] -14360.286807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012034 eV
added-field ion interaction 49.435973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86404E+00 rms(broyden)= 0.86400E+00
rms(prec ) = 0.94947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
2.0353 1.6128 0.9287 0.9287 0.5992 0.5992 0.4580 0.1163 0.3051 0.2800
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.07625429
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403478.38492760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.34179044
PAW double counting = 61588.82152272 -59967.93550152
entropy T*S EENTRO = -0.00109710
eigenvalues EBANDS = -2527.53323727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.66443930 eV
energy without entropy = -387.66334221 energy(sigma->0) = -387.66407361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.1777156E+01 (-0.6575487E-01)
number of electron 674.0000010 magnetization 45.0877037
augmentation part 200.4008195 magnetization 30.6543116
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.648423 electrons x Angstroem
Tr[quadrupol] -14360.534881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012300 eV
added-field ion interaction 46.111458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70636E+00 rms(broyden)= 0.70635E+00
rms(prec ) = 0.75402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
1.9256 1.7977 0.9891 0.9891 0.6012 0.6012 0.4547 0.1163 0.3436 0.2928
0.2638 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.75147262
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403494.10480273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.45607470
PAW double counting = 61532.67334365 -59911.15629287
entropy T*S EENTRO = -0.00642190
eigenvalues EBANDS = -2510.00572530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.44159510 eV
energy without entropy = -389.43517320 energy(sigma->0) = -389.43945447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) :-0.1961396E+01 (-0.3476618E-01)
number of electron 674.0000010 magnetization 42.9024939
augmentation part 200.3286075 magnetization 28.8833320
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.645499 electrons x Angstroem
Tr[quadrupol] -14361.182743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012190 eV
added-field ion interaction 43.977608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57763E+00 rms(broyden)= 0.57762E+00
rms(prec ) = 0.59306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.0858 2.0858 1.0305 1.0305 0.5860 0.5860 0.5997 0.5997 0.1163 0.3078
0.3078 0.1982 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.61773289
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403512.81070072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.05122064
PAW double counting = 61473.29133677 -59851.23579774
entropy T*S EENTRO = -0.01471261
eigenvalues EBANDS = -2490.25282676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.40299081 eV
energy without entropy = -391.38827820 energy(sigma->0) = -391.39808661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.3293243E+01 (-0.6744356E-01)
number of electron 674.0000010 magnetization 38.9335968
augmentation part 200.3049185 magnetization 25.8766730
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.592476 electrons x Angstroem
Tr[quadrupol] -14361.737548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010269 eV
added-field ion interaction 40.365192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57866E+00 rms(broyden)= 0.57865E+00
rms(prec ) = 0.59637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
2.4011 2.4011 1.1950 1.1950 0.7450 0.5882 0.5882 0.5517 0.1163 0.3490
0.3147 0.2835 0.2148 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.00723707
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403524.74044264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.71996502
PAW double counting = 61390.50753431 -59768.00777254
entropy T*S EENTRO = -0.01942356
eigenvalues EBANDS = -2476.11408803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.69623365 eV
energy without entropy = -394.67681009 energy(sigma->0) = -394.68975913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12510
total energy-change (2. order) :-0.4211552E+01 (-0.1441161E+00)
number of electron 674.0000010 magnetization 34.2922207
augmentation part 200.3268894 magnetization 22.7773442
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.490110 electrons x Angstroem
Tr[quadrupol] -14362.334516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007027 eV
added-field ion interaction 30.466413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52220E+00 rms(broyden)= 0.52219E+00
rms(prec ) = 0.54154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
3.0872 2.4220 1.3448 1.3448 0.5918 0.5918 0.6800 0.6800 0.5046 0.1163
0.3175 0.3037 0.2679 0.1980 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.11170059
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403539.95070685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.78168852
PAW double counting = 61279.76861855 -59656.78366666
entropy T*S EENTRO = -0.01986464
eigenvalues EBANDS = -2452.76631169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.90778547 eV
energy without entropy = -398.88792082 energy(sigma->0) = -398.90116392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12553
total energy-change (2. order) :-0.4320875E+01 (-0.1492904E+00)
number of electron 674.0000010 magnetization 28.4661484
augmentation part 200.1831050 magnetization 18.4088712
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.362469 electrons x Angstroem
Tr[quadrupol] -14363.772580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003844 eV
added-field ion interaction 21.450473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50080E+00 rms(broyden)= 0.50079E+00
rms(prec ) = 0.54128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9081
4.2808 2.2677 1.4581 1.4581 0.7542 0.7542 0.5959 0.5959 0.5225 0.4426
0.1163 0.3062 0.3197 0.2546 0.1973 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.09894452
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403571.37045130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.64490669
PAW double counting = 61226.47326059 -59603.16963479
entropy T*S EENTRO = -0.01389078
eigenvalues EBANDS = -2413.84255251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.22866085 eV
energy without entropy = -403.21477007 energy(sigma->0) = -403.22403059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13083
total energy-change (2. order) :-0.4572706E+01 (-0.2001054E+00)
number of electron 674.0000010 magnetization 23.7112664
augmentation part 199.9359885 magnetization 15.9624004
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.099619 electrons x Angstroem
Tr[quadrupol] -14366.576233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 4.706425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52718E+00 rms(broyden)= 0.52716E+00
rms(prec ) = 0.57295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
5.2932 2.3395 1.5333 1.5333 0.8017 0.8017 0.5906 0.5906 0.5496 0.5496
0.1163 0.3295 0.3035 0.2766 0.2428 0.1978 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.35844893
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403625.55708031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20930637
PAW double counting = 61158.42106252 -59534.51696169
entropy T*S EENTRO = -0.02079331
eigenvalues EBANDS = -2344.64610637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80136713 eV
energy without entropy = -407.78057382 energy(sigma->0) = -407.79443603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12377
total energy-change (2. order) :-0.2358793E+01 (-0.9908319E-01)
number of electron 674.0000010 magnetization 21.3217941
augmentation part 199.8655916 magnetization 15.6521052
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.167075 electrons x Angstroem
Tr[quadrupol] -14369.349200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000817 eV
added-field ion interaction -4.902431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54561E+00 rms(broyden)= 0.54560E+00
rms(prec ) = 0.58174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
5.4452 2.3590 1.5455 1.5455 0.8035 0.8035 0.5894 0.5894 0.5550 0.5550
0.1163 0.3298 0.3039 0.2737 0.2399 0.1981 0.2041 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.74906680
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403665.75155521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32315031
PAW double counting = 61074.32982928 -59450.00666767
entropy T*S EENTRO = -0.02914248
eigenvalues EBANDS = -2295.72559749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16015973 eV
energy without entropy = -410.13101725 energy(sigma->0) = -410.15044557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.5169517E+00 (-0.2131658E-01)
number of electron 674.0000010 magnetization 22.1973586
augmentation part 199.8486584 magnetization 17.6373881
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.290881 electrons x Angstroem
Tr[quadrupol] -14370.792163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002475 eV
added-field ion interaction -5.931584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51069E+00 rms(broyden)= 0.51069E+00
rms(prec ) = 0.53333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
5.3746 2.3299 1.5196 1.5196 0.8374 0.8374 0.4910 0.5903 0.5903 0.5665
0.5665 0.1163 0.3377 0.3010 0.3010 0.2495 0.2050 0.1977 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71825583
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403683.36605016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90635363
PAW double counting = 61031.30764345 -59406.84970875
entropy T*S EENTRO = -0.02737973
eigenvalues EBANDS = -2277.31698244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67711144 eV
energy without entropy = -410.64973171 energy(sigma->0) = -410.66798486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.8789433E-01 (-0.2871114E-02)
number of electron 674.0000010 magnetization 23.7334542
augmentation part 199.8553967 magnetization 18.6825154
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.253942 electrons x Angstroem
Tr[quadrupol] -14370.439045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001887 eV
added-field ion interaction -2.905352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50524E+00 rms(broyden)= 0.50524E+00
rms(prec ) = 0.52789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
5.5016 2.3041 1.4532 1.5017 1.5017 0.8659 0.8659 0.5900 0.5900 0.5798
0.5798 0.1163 0.3424 0.3424 0.3103 0.3176 0.2536 0.2051 0.1975 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.74507656
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403678.82156047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97309241
PAW double counting = 61044.79950300 -59420.36619834
entropy T*S EENTRO = -0.03008364
eigenvalues EBANDS = -2284.83980336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58921711 eV
energy without entropy = -410.55913347 energy(sigma->0) = -410.57918923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) : 0.2394294E+00 (-0.5309692E-02)
number of electron 674.0000010 magnetization 28.6059465
augmentation part 199.8763460 magnetization 22.5518095
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.210836 electrons x Angstroem
Tr[quadrupol] -14369.843667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction -1.783121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47505E+00 rms(broyden)= 0.47504E+00
rms(prec ) = 0.49469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0551
5.9188 3.8566 2.2337 1.5339 1.5339 0.9079 0.9079 0.5909 0.5909 0.6798
0.6798 0.5176 0.1163 0.3779 0.3091 0.3091 0.2698 0.2501 0.2049 0.1976
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86789329
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403672.87916492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20944544
PAW double counting = 61055.04163428 -59430.57765195
entropy T*S EENTRO = -0.02951759
eigenvalues EBANDS = -2291.93318297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34978769 eV
energy without entropy = -410.32027010 energy(sigma->0) = -410.33994849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12812
total energy-change (2. order) : 0.5187215E+00 (-0.2327907E-01)
number of electron 674.0000010 magnetization 31.6496801
augmentation part 199.9036732 magnetization 23.0180119
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.110182 electrons x Angstroem
Tr[quadrupol] -14368.026001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction -0.931847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49977E+00 rms(broyden)= 0.49976E+00
rms(prec ) = 0.52332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0918
5.9500 5.3278 2.2480 1.5283 1.5283 0.9379 0.9379 0.5913 0.5913 0.6765
0.6765 0.4617 0.4617 0.1163 0.3053 0.3078 0.3078 0.2488 0.2437 0.2051
0.1976 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72011245
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403652.73242442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98489441
PAW double counting = 61100.17930481 -59475.84298311
entropy T*S EENTRO = -0.00915020
eigenvalues EBANDS = -2313.08157681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83106614 eV
energy without entropy = -409.82191594 energy(sigma->0) = -409.82801607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) : 0.5559150E+00 (-0.7407050E-02)
number of electron 674.0000010 magnetization 27.1309180
augmentation part 199.9142132 magnetization 17.5634041
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.055497 electrons x Angstroem
Tr[quadrupol] -14367.018325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -0.469361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56502E+00 rms(broyden)= 0.56502E+00
rms(prec ) = 0.57916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
6.5463 3.0879 2.1797 1.5681 1.5681 0.6325 0.9297 0.9297 0.5912 0.5912
0.7033 0.7033 0.5286 0.1163 0.3952 0.3058 0.3071 0.3071 0.2512 0.2416
0.2050 0.1976 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18286322
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403641.48336488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72177683
PAW double counting = 61121.92184987 -59497.61755739
entropy T*S EENTRO = -0.01082301
eigenvalues EBANDS = -2324.94065251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27515114 eV
energy without entropy = -409.26432813 energy(sigma->0) = -409.27154347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11447
total energy-change (2. order) :-0.9039646E+00 (-0.1066775E-01)
number of electron 674.0000010 magnetization 18.7490328
augmentation part 199.8944019 magnetization 10.6152372
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.150726 electrons x Angstroem
Tr[quadrupol] -14368.723689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000665 eV
added-field ion interaction -1.274746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51240E+00 rms(broyden)= 0.51240E+00
rms(prec ) = 0.53725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
9.1176 2.0884 2.0884 2.0939 1.6692 1.6692 0.9490 0.9490 0.7153 0.7153
0.5914 0.5914 0.4976 0.4976 0.1163 0.3264 0.3264 0.3096 0.2642 0.2505
0.1976 0.2048 0.2091 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37690379
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403659.51173020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62436135
PAW double counting = 61099.71500151 -59475.49354420
entropy T*S EENTRO = -0.01341955
eigenvalues EBANDS = -2305.82744515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17911573 eV
energy without entropy = -410.16569618 energy(sigma->0) = -410.17464255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14029
total energy-change (2. order) :-0.8280868E+00 (-0.4771026E-01)
number of electron 674.0000010 magnetization 8.7081358
augmentation part 199.8490676 magnetization 4.7107682
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.348790 electrons x Angstroem
Tr[quadrupol] -14372.401862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003559 eV
added-field ion interaction 2.253426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63030E+00 rms(broyden)= 0.63027E+00
rms(prec ) = 0.64867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
12.2631 2.4738 2.4738 2.1388 1.6983 1.6983 0.9834 0.9834 0.5915 0.5915
0.7135 0.7135 0.5397 0.5397 0.1163 0.3349 0.3349 0.3074 0.2860 0.2530
0.2422 0.2050 0.1976 0.1706 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90218121
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403694.70831827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61791080
PAW double counting = 61054.28976323 -59430.31635685
entropy T*S EENTRO = -0.02336178
eigenvalues EBANDS = -2273.71977758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00720252 eV
energy without entropy = -410.98384074 energy(sigma->0) = -410.99941526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13868
total energy-change (2. order) :-0.1321790E+01 (-0.4104472E-01)
number of electron 674.0000010 magnetization 5.0819402
augmentation part 199.8431518 magnetization 3.8369010
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.615621 electrons x Angstroem
Tr[quadrupol] -14374.817183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011087 eV
added-field ion interaction -27.247821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42719E+00 rms(broyden)= 0.42717E+00
rms(prec ) = 0.46545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
14.0928 2.5362 2.5362 2.1527 1.6771 1.6771 0.9782 0.9782 0.5916 0.5916
0.6752 0.6752 0.5614 0.5614 0.1163 0.3601 0.3601 0.3077 0.3017 0.3017
0.2557 0.2514 0.2049 0.1976 0.1704 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.39340606
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403722.35596245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24483580
PAW double counting = 60974.26804275 -59350.29862323
entropy T*S EENTRO = 0.01769819
eigenvalues EBANDS = -2216.54914593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32899208 eV
energy without entropy = -412.34669028 energy(sigma->0) = -412.33489148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11530
total energy-change (2. order) :-0.4482655E+00 (-0.8322819E-02)
number of electron 674.0000010 magnetization 6.1057676
augmentation part 199.8678495 magnetization 5.3167969
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.709470 electrons x Angstroem
Tr[quadrupol] -14376.402734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014725 eV
added-field ion interaction -22.934515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30727E+00 rms(broyden)= 0.30727E+00
rms(prec ) = 0.33422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
14.1372 2.6293 2.6293 2.0431 1.7135 1.7135 0.9543 0.9543 0.6444 0.6444
0.5914 0.5914 0.6502 0.6502 0.5725 0.5725 0.1163 0.3476 0.3255 0.3063
0.2901 0.2523 0.2476 0.2050 0.1976 0.1705 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.70307387
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403730.94016948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77790426
PAW double counting = 60947.70400192 -59323.77621157
entropy T*S EENTRO = 0.00591271
eigenvalues EBANDS = -2212.20252601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77725758 eV
energy without entropy = -412.78317029 energy(sigma->0) = -412.77922848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.6037707E-01 (-0.2474445E-02)
number of electron 674.0000010 magnetization 6.3517924
augmentation part 199.8919020 magnetization 5.4558523
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.671116 electrons x Angstroem
Tr[quadrupol] -14376.088321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013176 eV
added-field ion interaction -17.689968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30363E+00 rms(broyden)= 0.30363E+00
rms(prec ) = 0.32538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
15.8977 2.7715 2.7715 1.8794 1.8794 1.7728 1.0392 1.0392 0.8517 0.8517
0.5914 0.5914 0.6496 0.6496 0.5806 0.5806 0.1163 0.3494 0.3277 0.3038
0.2965 0.2534 0.2477 0.2049 0.1976 0.2190 0.1704 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.94916992
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403720.33961284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68376613
PAW double counting = 60976.35840489 -59352.73229629
entropy T*S EENTRO = 0.00966775
eigenvalues EBANDS = -2227.71749094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83763464 eV
energy without entropy = -412.84730240 energy(sigma->0) = -412.84085723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.2863321E+00 (-0.3806258E-02)
number of electron 674.0000010 magnetization 3.1070126
augmentation part 199.9510543 magnetization 2.2193988
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.613283 electrons x Angstroem
Tr[quadrupol] -14375.521347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011003 eV
added-field ion interaction -14.335761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27956E+00 rms(broyden)= 0.27955E+00
rms(prec ) = 0.29837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
19.3168 2.6088 2.6088 2.0838 2.0838 1.6273 1.1650 1.1650 0.9114 0.9114
0.5916 0.5916 0.6166 0.6166 0.5738 0.5738 0.4287 0.1163 0.3603 0.3198
0.3060 0.2948 0.2526 0.2477 0.2049 0.1976 0.1877 0.1705 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.30555032
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403697.82473386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24048564
PAW double counting = 61025.12397197 -59402.19977671
entropy T*S EENTRO = 0.01066879
eigenvalues EBANDS = -2252.73088965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12396677 eV
energy without entropy = -413.13463556 energy(sigma->0) = -413.12752304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.3385247E+00 (-0.4622878E-02)
number of electron 674.0000010 magnetization 1.3235476
augmentation part 200.0169803 magnetization 0.9755049
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.612441 electrons x Angstroem
Tr[quadrupol] -14375.151189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010973 eV
added-field ion interaction -32.588948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16140E+00 rms(broyden)= 0.16139E+00
rms(prec ) = 0.17603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
21.6583 2.5385 2.5385 2.2275 2.2275 1.5647 1.2864 1.2864 1.0014 1.0014
0.5917 0.5917 0.6471 0.6471 0.6045 0.5517 0.5517 0.1163 0.3447 0.3447
0.3032 0.3032 0.2973 0.2524 0.2471 0.2049 0.1976 0.1874 0.1705 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.05239374
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403682.08213209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66943510
PAW double counting = 61033.16913874 -59410.79780292
entropy T*S EENTRO = 0.00110794
eigenvalues EBANDS = -2249.42538876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46249151 eV
energy without entropy = -413.46359946 energy(sigma->0) = -413.46286083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.2544666E+00 (-0.2420743E-02)
number of electron 674.0000010 magnetization 1.5763390
augmentation part 200.0654718 magnetization 1.6136079
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.581915 electrons x Angstroem
Tr[quadrupol] -14374.631992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009906 eV
added-field ion interaction -37.909467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13994E+00 rms(broyden)= 0.13994E+00
rms(prec ) = 0.14974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
21.7162 2.6055 2.6055 2.2585 2.2585 1.4883 1.3624 1.3624 1.0323 1.0323
0.5916 0.5916 0.6669 0.6669 0.6232 0.4983 0.4983 0.4562 0.1163 0.3679
0.3123 0.3050 0.3050 0.2704 0.2526 0.2451 0.2049 0.1976 0.1875 0.1705
0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.73294108
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403662.60751046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24479468
PAW double counting = 61029.41724461 -59407.31996059
entropy T*S EENTRO = 0.00011080
eigenvalues EBANDS = -2263.13533497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71695812 eV
energy without entropy = -413.71706892 energy(sigma->0) = -413.71699505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.2082579E+00 (-0.1307845E-02)
number of electron 674.0000010 magnetization 1.6663841
augmentation part 200.0854638 magnetization 1.6482913
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.525196 electrons x Angstroem
Tr[quadrupol] -14373.752964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008069 eV
added-field ion interaction -37.348348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10486E+00 rms(broyden)= 0.10486E+00
rms(prec ) = 0.11636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
22.0608 2.5201 2.5201 2.4433 2.4433 1.5107 1.4037 1.4037 1.0527 1.0527
0.7354 0.7354 0.5914 0.5914 0.5660 0.5660 0.5909 0.5909 0.1163 0.3779
0.3526 0.3213 0.3056 0.2939 0.2589 0.2511 0.2469 0.2050 0.1976 0.1874
0.1705 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.29589681
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403642.80163012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94222154
PAW double counting = 61041.20648291 -59419.27267445
entropy T*S EENTRO = -0.00054852
eigenvalues EBANDS = -2283.24572096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92521605 eV
energy without entropy = -413.92466753 energy(sigma->0) = -413.92503321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.2184438E+00 (-0.1555214E-02)
number of electron 674.0000010 magnetization 1.1420986
augmentation part 200.1016684 magnetization 1.0906954
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.453391 electrons x Angstroem
Tr[quadrupol] -14372.608366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006014 eV
added-field ion interaction -32.242077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75395E-01 rms(broyden)= 0.75392E-01
rms(prec ) = 0.80142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
22.5378 2.6357 2.6357 2.4706 2.4706 1.7306 1.3410 1.3410 1.0441 1.0441
0.8086 0.8086 0.5915 0.5915 0.5970 0.5970 0.6020 0.5896 0.4503 0.1163
0.3455 0.3455 0.3089 0.3089 0.2931 0.2523 0.2514 0.2446 0.2050 0.1976
0.1874 0.1705 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.40422389
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403611.98371024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59987411
PAW double counting = 61055.43287543 -59433.66589541
entropy T*S EENTRO = -0.00147790
eigenvalues EBANDS = -2318.88030645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14365985 eV
energy without entropy = -414.14218195 energy(sigma->0) = -414.14316722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.1323161E+00 (-0.1104527E-02)
number of electron 674.0000010 magnetization 1.1360892
augmentation part 200.1169000 magnetization 1.1694838
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.397370 electrons x Angstroem
Tr[quadrupol] -14371.693607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004619 eV
added-field ion interaction -27.072679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59418E-01 rms(broyden)= 0.59416E-01
rms(prec ) = 0.63782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
22.4702 2.4972 2.4972 2.6274 2.6274 2.0152 1.3601 1.3601 0.9943 0.9943
0.9381 0.9381 0.5916 0.5916 0.6679 0.6247 0.6247 0.5145 0.5145 0.4528
0.1163 0.3598 0.3146 0.3039 0.3039 0.2898 0.2528 0.2478 0.2437 0.2050
0.1976 0.1874 0.1705 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.57501613
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403582.42052256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34768568
PAW double counting = 61056.59485884 -59434.87718553
entropy T*S EENTRO = -0.00132946
eigenvalues EBANDS = -2353.44525575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27597593 eV
energy without entropy = -414.27464646 energy(sigma->0) = -414.27553277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) :-0.8101896E-01 (-0.8526974E-03)
number of electron 674.0000010 magnetization 1.3740645
augmentation part 200.1290074 magnetization 1.3803699
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.340728 electrons x Angstroem
Tr[quadrupol] -14370.803756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003396 eV
added-field ion interaction -22.197088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71216E-01 rms(broyden)= 0.71214E-01
rms(prec ) = 0.82623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
22.2962 2.4921 2.4921 2.6634 2.6634 2.4451 1.3819 1.3819 1.1685 1.0075
1.0075 0.5915 0.5915 0.7947 0.7388 0.6378 0.6378 0.5488 0.5488 0.5137
0.1163 0.3565 0.3211 0.3115 0.3115 0.2923 0.2524 0.2511 0.2467 0.1976
0.2050 0.2128 0.1874 0.1705 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.45182999
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403557.38181821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18348734
PAW double counting = 61056.12551928 -59434.38087528
entropy T*S EENTRO = -0.00151399
eigenvalues EBANDS = -2383.30438075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35699489 eV
energy without entropy = -414.35548090 energy(sigma->0) = -414.35649023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11810
total energy-change (2. order) :-0.5470008E-01 (-0.1131598E-02)
number of electron 674.0000010 magnetization 1.6612186
augmentation part 200.1424764 magnetization 1.5817686
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.267587 electrons x Angstroem
Tr[quadrupol] -14369.578931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002095 eV
added-field ion interaction -16.633823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71988E-01 rms(broyden)= 0.71987E-01
rms(prec ) = 0.83761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
22.1161 3.1136 2.7043 2.7043 2.4721 2.4721 1.3746 1.3746 1.3841 1.0511
1.0511 0.5915 0.5915 0.7111 0.7111 0.6422 0.6422 0.6131 0.5830 0.5830
0.1163 0.3541 0.3541 0.3094 0.3094 0.3028 0.2842 0.2527 0.2483 0.2435
0.2050 0.1976 0.1874 0.1705 0.1709 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.01639740
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403527.14690970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03755392
PAW double counting = 61059.66780742 -59437.90998326
entropy T*S EENTRO = -0.00104880
eigenvalues EBANDS = -2419.02626869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41169498 eV
energy without entropy = -414.41064618 energy(sigma->0) = -414.41134538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12351
total energy-change (2. order) :-0.6162962E-01 (-0.1584630E-02)
number of electron 674.0000010 magnetization 1.3735303
augmentation part 200.1583808 magnetization 1.1866353
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.173512 electrons x Angstroem
Tr[quadrupol] -14367.900198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000881 eV
added-field ion interaction -9.232868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73173E-01 rms(broyden)= 0.73171E-01
rms(prec ) = 0.74955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
22.1466 4.7323 2.4927 2.4927 2.5053 2.5053 1.4542 1.3889 1.3889 1.0909
1.0909 0.8985 0.8985 0.5915 0.5915 0.6446 0.6446 0.6425 0.5508 0.5508
0.1163 0.3925 0.3925 0.3306 0.3306 0.3073 0.2871 0.2871 0.2520 0.2491
0.2428 0.2050 0.1976 0.1874 0.1705 0.1710 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.41856634
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403487.73408829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86338977
PAW double counting = 61068.62658752 -59446.89126237
entropy T*S EENTRO = -0.00110054
eigenvalues EBANDS = -2465.70617375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47332459 eV
energy without entropy = -414.47222405 energy(sigma->0) = -414.47295775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.1000445E+00 (-0.1039014E-02)
number of electron 674.0000010 magnetization 0.8041916
augmentation part 200.1685011 magnetization 0.6164229
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098991 electrons x Angstroem
Tr[quadrupol] -14366.398051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -3.790699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76572E-01 rms(broyden)= 0.76571E-01
rms(prec ) = 0.84482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
22.2005 6.6184 2.5144 2.5144 2.5166 2.5166 1.4939 1.3951 1.3951 1.1312
1.1312 0.9869 0.9869 0.5915 0.5915 0.6631 0.6631 0.6451 0.5038 0.5038
0.4779 0.4779 0.1163 0.3471 0.3367 0.3178 0.3036 0.2971 0.2722 0.2523
0.2471 0.2436 0.2050 0.1976 0.1874 0.1705 0.1710 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86132920
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403453.47043546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.68900274
PAW double counting = 61073.18489604 -59451.43704731
entropy T*S EENTRO = -0.00128597
eigenvalues EBANDS = -2505.35058506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57336909 eV
energy without entropy = -414.57208312 energy(sigma->0) = -414.57294043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.1147518E+00 (-0.8171976E-03)
number of electron 674.0000010 magnetization 0.4462920
augmentation part 200.1700556 magnetization 0.3185534
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.059819 electrons x Angstroem
Tr[quadrupol] -14365.365207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -1.933724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53536E-01 rms(broyden)= 0.53535E-01
rms(prec ) = 0.61639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
22.3258 7.5283 2.5125 2.5125 2.5467 2.5467 1.7630 1.3947 1.3947 1.1254
1.1254 0.9810 0.9810 0.5915 0.5915 0.6921 0.6921 0.7026 0.5549 0.5371
0.5371 0.4546 0.1163 0.4046 0.3547 0.3208 0.3075 0.3075 0.2917 0.2670
0.2519 0.2482 0.2422 0.2050 0.1976 0.1874 0.1705 0.1710 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.71848604
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403431.97189424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.55006120
PAW double counting = 61072.18235398 -59450.35869312
entropy T*S EENTRO = -0.00148754
eigenvalues EBANDS = -2528.75770391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68812087 eV
energy without entropy = -414.68663332 energy(sigma->0) = -414.68762502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10678
total energy-change (2. order) :-0.5059386E-01 (-0.2020140E-03)
number of electron 674.0000010 magnetization 0.2133434
augmentation part 200.1688889 magnetization 0.1495133
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.072057 electrons x Angstroem
Tr[quadrupol] -14365.438655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -2.114352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33194E-01 rms(broyden)= 0.33194E-01
rms(prec ) = 0.36265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
22.4046 8.1942 2.5113 2.5113 2.5117 2.5117 2.0341 1.4049 1.4049 1.1536
1.1536 0.9763 0.9763 0.5915 0.5915 0.7346 0.6914 0.6914 0.5827 0.5827
0.5395 0.4647 0.4647 0.1163 0.3629 0.3289 0.3289 0.3063 0.2925 0.2925
0.2621 0.2522 0.2469 0.2429 0.2050 0.1976 0.1874 0.1705 0.1710 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53781111
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403433.64528109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51419088
PAW double counting = 61071.44599548 -59449.61184185
entropy T*S EENTRO = -0.00148002
eigenvalues EBANDS = -2526.92886597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73871473 eV
energy without entropy = -414.73723471 energy(sigma->0) = -414.73822139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) :-0.3091117E-01 (-0.1155688E-03)
number of electron 674.0000010 magnetization 0.0585514
augmentation part 200.1684432 magnetization 0.0418828
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.083545 electrons x Angstroem
Tr[quadrupol] -14365.489055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -2.202171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27814E-01 rms(broyden)= 0.27813E-01
rms(prec ) = 0.30450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
22.3691 9.2221 2.5069 2.5069 2.5386 2.5386 2.2426 1.4267 1.4267 1.2010
1.2010 1.0125 1.0125 0.7854 0.7854 0.5915 0.5915 0.6750 0.6750 0.6389
0.5419 0.5182 0.5182 0.1163 0.3874 0.3482 0.3295 0.3079 0.3079 0.2959
0.2761 0.1976 0.2050 0.2528 0.2481 0.2481 0.2420 0.1874 0.1705 0.1710
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44993942
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403434.95828528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49026541
PAW double counting = 61073.04824764 -59451.23929353
entropy T*S EENTRO = -0.00149701
eigenvalues EBANDS = -2525.50975928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76962590 eV
energy without entropy = -414.76812888 energy(sigma->0) = -414.76912689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11477
total energy-change (2. order) :-0.5189983E-01 (-0.2132317E-03)
number of electron 674.0000010 magnetization 0.0242277
augmentation part 200.1657455 magnetization 0.0368416
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.095160 electrons x Angstroem
Tr[quadrupol] -14365.353888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -2.508327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24176E-01 rms(broyden)= 0.24176E-01
rms(prec ) = 0.27705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
22.4526 9.8259 2.5054 2.5054 2.6380 2.6380 2.3309 1.4339 1.4339 1.3080
1.3080 1.0064 1.0064 0.9090 0.9090 0.5915 0.5915 0.6741 0.6741 0.5603
0.5603 0.5234 0.5006 0.5006 0.1163 0.3718 0.3574 0.3157 0.3157 0.3081
0.2928 0.2741 0.1976 0.2050 0.2526 0.2488 0.2453 0.2418 0.1874 0.1705
0.1710 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14372234
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403434.33529725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.44998165
PAW double counting = 61075.63285640 -59453.84226433
entropy T*S EENTRO = -0.00142742
eigenvalues EBANDS = -2525.81985384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82152572 eV
energy without entropy = -414.82009831 energy(sigma->0) = -414.82104992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.2998586E-01 (-0.1006828E-03)
number of electron 674.0000010 magnetization 0.0266878
augmentation part 200.1593528 magnetization 0.0436770
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.112278 electrons x Angstroem
Tr[quadrupol] -14365.401300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction -2.959530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16770E-01 rms(broyden)= 0.16769E-01
rms(prec ) = 0.19977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
22.6256 10.0715 2.7176 2.7176 2.5040 2.5040 2.3946 1.4150 1.4150 1.4358
1.4358 0.9786 0.9786 0.9995 0.9995 0.5915 0.5915 0.6647 0.6647 0.6035
0.6035 0.5290 0.5039 0.5039 0.1163 0.4175 0.3601 0.3316 0.3316 0.3074
0.3074 0.2928 0.2722 0.2050 0.1976 0.2523 0.2484 0.2445 0.2413 0.1874
0.1705 0.1710 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69241619
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403437.65575804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.44325715
PAW double counting = 61075.50025797 -59453.69489209
entropy T*S EENTRO = -0.00134736
eigenvalues EBANDS = -2522.08620212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85151158 eV
energy without entropy = -414.85016422 energy(sigma->0) = -414.85106246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.2136725E-01 (-0.5093413E-04)
number of electron 674.0000010 magnetization -0.0786671
augmentation part 200.1541115 magnetization -0.0653503
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.128846 electrons x Angstroem
Tr[quadrupol] -14365.516004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction -3.396262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11205E-01 rms(broyden)= 0.11204E-01
rms(prec ) = 0.13511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
22.8238 10.3486 2.9975 2.9975 2.5012 2.5012 2.0176 2.0176 1.4240 1.4240
1.3471 1.0794 1.0794 0.9917 0.9917 0.5915 0.5915 0.6732 0.6732 0.6570
0.6570 0.5517 0.5517 0.5196 0.5196 0.1163 0.3837 0.3531 0.3306 0.3158
0.3076 0.3028 0.2924 0.2714 0.2050 0.1976 0.2524 0.2481 0.2442 0.2412
0.1874 0.1705 0.1710 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25556742
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403441.98463074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.44236558
PAW double counting = 61074.43504793 -59452.61978166
entropy T*S EENTRO = -0.00134982
eigenvalues EBANDS = -2517.35085427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87287883 eV
energy without entropy = -414.87152901 energy(sigma->0) = -414.87242889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11004
total energy-change (2. order) :-0.3307514E-01 (-0.3709524E-04)
number of electron 674.0000010 magnetization -0.0287314
augmentation part 200.1505802 magnetization -0.0000235
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.148443 electrons x Angstroem
Tr[quadrupol] -14365.674894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000645 eV
added-field ion interaction -3.912817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10051E-01 rms(broyden)= 0.10050E-01
rms(prec ) = 0.11508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
22.7166 10.2783 2.2532 2.2532 2.7582 2.4030 1.7402 1.7402 1.4279 1.4279
0.8999 0.8999 0.9536 0.8651 0.7247 0.7247 0.6309 0.5549 0.5549 0.5245
0.5245 0.3985 0.1461 0.3729 0.3524 0.1668 0.1704 0.1710 0.1881 0.1976
0.2048 0.3123 0.3123 0.2969 0.2874 0.2710 0.2524 0.2468 0.2416 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73885277
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403446.67062835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42736786
PAW double counting = 61071.55326010 -59449.73056052
entropy T*S EENTRO = -0.00135176
eigenvalues EBANDS = -2512.17365081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90595397 eV
energy without entropy = -414.90460222 energy(sigma->0) = -414.90550339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.1185357E-01 (-0.3308923E-04)
number of electron 674.0000010 magnetization 0.0493419
augmentation part 200.1457293 magnetization 0.0641352
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.165688 electrons x Angstroem
Tr[quadrupol] -14365.465934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000803 eV
added-field ion interaction -11.288267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65401E-02 rms(broyden)= 0.65387E-02
rms(prec ) = 0.79550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
22.4249 10.9979 2.2787 2.2787 2.8322 2.4963 1.8740 1.8740 1.4323 1.4323
0.9068 0.9068 0.9395 0.9395 0.7183 0.7183 0.6822 0.6195 0.6087 0.5218
0.5218 0.4417 0.4010 0.1470 0.3504 0.1668 0.1704 0.1710 0.1881 0.1976
0.2048 0.3398 0.3092 0.3092 0.2867 0.2806 0.2688 0.2524 0.2468 0.2416
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36324406
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403451.82887374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43906766
PAW double counting = 61068.99200853 -59447.14553723
entropy T*S EENTRO = -0.00136227
eigenvalues EBANDS = -2499.68711128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91780754 eV
energy without entropy = -414.91644527 energy(sigma->0) = -414.91735345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10110
total energy-change (2. order) :-0.1213084E-01 (-0.9729581E-05)
number of electron 674.0000010 magnetization 0.0528163
augmentation part 200.1443350 magnetization 0.0487840
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.172304 electrons x Angstroem
Tr[quadrupol] -14365.306053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000869 eV
added-field ion interaction -14.823522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68233E-02 rms(broyden)= 0.68229E-02
rms(prec ) = 0.96429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
22.4021 11.5078 3.2924 2.2606 2.2606 2.6144 1.9868 1.9868 1.4581 1.4581
1.1579 1.0194 0.9181 0.9181 0.7160 0.7160 0.7224 0.6182 0.6079 0.5392
0.5392 0.4724 0.4206 0.1393 0.3717 0.3556 0.1668 0.1702 0.1710 0.1883
0.1974 0.2049 0.3217 0.3074 0.3129 0.2918 0.2728 0.2626 0.2519 0.2477
0.2418 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.82792459
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403452.57184892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43098076
PAW double counting = 61068.41056489 -59446.55945506
entropy T*S EENTRO = -0.00138661
eigenvalues EBANDS = -2495.41747475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92993837 eV
energy without entropy = -414.92855177 energy(sigma->0) = -414.92947617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8906
total energy-change (2. order) :-0.7402612E-02 (-0.6676710E-05)
number of electron 674.0000010 magnetization -0.0110761
augmentation part 200.1436714 magnetization -0.0182072
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.181241 electrons x Angstroem
Tr[quadrupol] -14365.276245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000961 eV
added-field ion interaction -17.214645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45690E-02 rms(broyden)= 0.45687E-02
rms(prec ) = 0.64559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
22.6650 11.6362 3.7347 2.2325 2.2325 2.6221 1.9659 1.9659 1.4670 1.4670
1.4151 0.9948 0.9134 0.9134 0.7090 0.7090 0.7296 0.6458 0.6205 0.5483
0.5483 0.5063 0.4887 0.3957 0.1382 0.3619 0.3530 0.1668 0.1702 0.1710
0.1881 0.1975 0.2049 0.3138 0.3138 0.3012 0.2880 0.2719 0.2578 0.2513
0.2416 0.2440 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.43670855
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403454.20270123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42717558
PAW double counting = 61067.35003943 -59445.49714371
entropy T*S EENTRO = -0.00137677
eigenvalues EBANDS = -2491.40079956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93734099 eV
energy without entropy = -414.93596421 energy(sigma->0) = -414.93688206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7671
total energy-change (2. order) :-0.2064851E-02 (-0.2921344E-05)
number of electron 674.0000010 magnetization -0.0297543
augmentation part 200.1442304 magnetization -0.0252328
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.186196 electrons x Angstroem
Tr[quadrupol] -14365.294275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -18.240779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27822E-02 rms(broyden)= 0.27818E-02
rms(prec ) = 0.36572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
22.7750 11.7895 4.1008 2.2246 2.2246 2.6262 1.9664 1.7591 1.7591 1.4654
1.4654 1.1024 0.9103 0.9103 0.8699 0.7143 0.7143 0.7131 0.6054 0.6054
0.5492 0.5492 0.5098 0.1275 0.4109 0.3937 0.3531 0.3509 0.1668 0.1703
0.1710 0.1881 0.1975 0.2049 0.3099 0.3099 0.2958 0.2892 0.2711 0.2526
0.2485 0.2485 0.2416 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.41052134
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403455.22261404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42575614
PAW double counting = 61066.44138288 -59444.58840963
entropy T*S EENTRO = -0.00136602
eigenvalues EBANDS = -2489.35543323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93940584 eV
energy without entropy = -414.93803982 energy(sigma->0) = -414.93895050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7038
total energy-change (2. order) :-0.8668650E-03 (-0.1831070E-05)
number of electron 674.0000010 magnetization -0.0084087
augmentation part 200.1447980 magnetization -0.0003119
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.189996 electrons x Angstroem
Tr[quadrupol] -14365.335368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001056 eV
added-field ion interaction -18.613100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23335E-02 rms(broyden)= 0.23332E-02
rms(prec ) = 0.25455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
14.8224 11.2640 3.9324 2.7810 2.2440 2.2440 1.6672 1.6672 1.5914 1.0414
1.0414 0.8665 0.8665 0.8805 0.6603 0.6603 0.6444 0.5683 0.5683 0.4811
0.4049 0.3855 0.3690 0.1584 0.1664 0.1686 0.1711 0.1883 0.2042 0.3284
0.3146 0.3146 0.2964 0.2865 0.2715 0.2400 0.2449 0.2467 0.2544 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.03815862
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403456.20422437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42642376
PAW double counting = 61066.17318456 -59444.32096416
entropy T*S EENTRO = -0.00135207
eigenvalues EBANDS = -2488.00225578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94027270 eV
energy without entropy = -414.93892064 energy(sigma->0) = -414.93982201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6489
total energy-change (2. order) : 0.2061319E-04 (-0.1042224E-05)
number of electron 674.0000010 magnetization -0.0052111
augmentation part 200.1452861 magnetization -0.0009199
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.191665 electrons x Angstroem
Tr[quadrupol] -14365.360299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001075 eV
added-field ion interaction -18.776622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13092E-02 rms(broyden)= 0.13087E-02
rms(prec ) = 0.14867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
14.9309 11.3146 4.2399 2.7812 2.2423 2.2423 1.7017 1.7017 1.4751 1.1623
1.1623 0.9459 0.8377 0.8377 0.6950 0.6950 0.6379 0.6379 0.5466 0.5466
0.4099 0.4099 0.1471 0.3731 0.3526 0.1666 0.1695 0.1711 0.1881 0.2041
0.3244 0.3105 0.3105 0.2862 0.2862 0.2702 0.2398 0.2448 0.2461 0.2539
0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.87461791
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403456.80570739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42822387
PAW double counting = 61066.59991714 -59444.75073907
entropy T*S EENTRO = -0.00133947
eigenvalues EBANDS = -2487.23598181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94025209 eV
energy without entropy = -414.93891262 energy(sigma->0) = -414.93980560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6392
total energy-change (2. order) :-0.4931508E-03 (-0.5001965E-06)
number of electron 674.0000010 magnetization -0.0017543
augmentation part 200.1450550 magnetization 0.0009524
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.194343 electrons x Angstroem
Tr[quadrupol] -14365.413415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001105 eV
added-field ion interaction -18.459108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87087E-03 rms(broyden)= 0.87026E-03
rms(prec ) = 0.10894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
14.9997 11.3302 4.4956 2.7617 2.2655 2.2655 1.7553 1.5971 1.5971 1.2372
1.2372 0.8199 0.8199 0.8615 0.8615 0.7595 0.6209 0.6209 0.5709 0.5709
0.5557 0.4111 0.3922 0.1457 0.3637 0.3486 0.1666 0.1699 0.1711 0.1881
0.2041 0.3188 0.3188 0.3080 0.2867 0.2867 0.2702 0.2399 0.2548 0.2450
0.2464 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.19210197
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403457.59295871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43002898
PAW double counting = 61066.53145110 -59444.68165276
entropy T*S EENTRO = -0.00134920
eigenvalues EBANDS = -2486.76912335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94074524 eV
energy without entropy = -414.93939604 energy(sigma->0) = -414.94029551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5580
total energy-change (2. order) :-0.2491545E-03 (-0.2956210E-06)
number of electron 674.0000010 magnetization 0.0049269
augmentation part 200.1449375 magnetization 0.0063681
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.195865 electrons x Angstroem
Tr[quadrupol] -14365.461075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001122 eV
added-field ion interaction -18.019293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67243E-03 rms(broyden)= 0.67167E-03
rms(prec ) = 0.82173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
14.9921 11.4339 4.6834 2.7445 2.2760 2.2760 1.7582 1.6376 1.6376 1.3042
1.3042 1.0180 1.0180 0.8357 0.8357 0.8154 0.6446 0.6446 0.6087 0.5600
0.5600 0.4146 0.4146 0.1442 0.3661 0.3661 0.1666 0.1700 0.1711 0.1879
0.2041 0.3271 0.3271 0.3100 0.3018 0.2831 0.2831 0.2699 0.2549 0.2399
0.2446 0.2459 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.63189985
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403458.11994336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43118304
PAW double counting = 61066.48319400 -59444.63281168
entropy T*S EENTRO = -0.00135386
eigenvalues EBANDS = -2486.68391910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94099440 eV
energy without entropy = -414.93964053 energy(sigma->0) = -414.94054311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5975
total energy-change (2. order) :-0.2117515E-03 (-0.3157626E-06)
number of electron 674.0000010 magnetization 0.0050693
augmentation part 200.1448220 magnetization 0.0047025
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.197178 electrons x Angstroem
Tr[quadrupol] -14365.507545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001137 eV
added-field ion interaction -17.551817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54461E-03 rms(broyden)= 0.54368E-03
rms(prec ) = 0.62307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
14.9839 11.4644 4.8181 2.2798 2.2798 2.7464 1.9579 1.9579 1.5542 1.5542
1.1165 1.1165 1.0445 0.9346 0.8184 0.8184 0.6564 0.6564 0.5992 0.5992
0.5298 0.5298 0.4139 0.1397 0.3828 0.3719 0.1666 0.1700 0.1711 0.1879
0.3529 0.2040 0.3230 0.3106 0.3106 0.2881 0.2881 0.2719 0.2664 0.2552
0.2399 0.2446 0.2459 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.09936034
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403458.60276216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43223755
PAW double counting = 61066.50526079 -59444.65435188
entropy T*S EENTRO = -0.00135090
eigenvalues EBANDS = -2486.67035662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94120615 eV
energy without entropy = -414.93985525 energy(sigma->0) = -414.94075585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.1333168E-03 (-0.1580969E-06)
number of electron 674.0000010 magnetization 0.0002260
augmentation part 200.1448081 magnetization -0.0003674
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.197867 electrons x Angstroem
Tr[quadrupol] -14365.546863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001145 eV
added-field ion interaction -17.022740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41784E-03 rms(broyden)= 0.41664E-03
rms(prec ) = 0.49584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
13.1680 9.6905 4.7166 2.2433 2.2433 2.3338 2.3338 1.7798 1.7798 1.2604
0.9958 0.9958 0.8039 0.8039 0.8017 0.6833 0.6323 0.5082 0.5082 0.4994
0.1426 0.3909 0.3909 0.3805 0.1667 0.1697 0.1711 0.1882 0.3439 0.3315
0.3216 0.3102 0.2880 0.2847 0.2704 0.2543 0.2403 0.2487 0.2467 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.62842911
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403458.86162828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43262264
PAW double counting = 61066.51214959 -59444.66114456
entropy T*S EENTRO = -0.00135051
eigenvalues EBANDS = -2486.94117418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94133946 eV
energy without entropy = -414.93998895 energy(sigma->0) = -414.94088929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5551
total energy-change (2. order) :-0.1469415E-03 (-0.2553148E-06)
number of electron 674.0000010 magnetization -0.0036475
augmentation part 200.1449124 magnetization -0.0034265
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.196127 electrons x Angstroem
Tr[quadrupol] -14366.034879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001125 eV
added-field ion interaction -7.510403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18927E-02 rms(broyden)= 0.18924E-02
rms(prec ) = 0.28018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
13.0792 9.3326 4.7065 2.3041 2.3041 2.3335 2.3335 1.7636 1.7636 1.3049
1.0271 1.0271 0.8036 0.8036 0.7964 0.0281 0.6944 0.6246 0.5545 0.5545
0.5218 0.5218 0.4040 0.1667 0.1705 0.1711 0.1877 0.3792 0.3623 0.3454
0.3317 0.3182 0.3021 0.2911 0.2825 0.2704 0.2403 0.2510 0.2494 0.2461
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.14078629
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403459.11571336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43276928
PAW double counting = 61066.45185152 -59444.60112788
entropy T*S EENTRO = -0.00134211
eigenvalues EBANDS = -2496.19946688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94148640 eV
energy without entropy = -414.94014430 energy(sigma->0) = -414.94103904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3549
total energy-change (2. order) :-0.2425924E-04 (-0.5131392E-07)
number of electron 674.0000010 magnetization -0.0036276
augmentation part 200.1449713 magnetization -0.0026135
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.195318 electrons x Angstroem
Tr[quadrupol] -14366.272840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001116 eV
added-field ion interaction -2.817384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20392E-02 rms(broyden)= 0.20390E-02
rms(prec ) = 0.30336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
13.0835 9.3434 4.7743 2.3165 2.3165 2.3944 2.3944 1.7815 1.7815 1.3992
1.0224 1.0224 0.8024 0.8024 0.7685 0.7685 0.7078 0.0122 0.5753 0.5753
0.5426 0.5426 0.4018 0.3992 0.3614 0.3614 0.1875 0.1705 0.1711 0.1667
0.3372 0.3205 0.3066 0.2898 0.2829 0.2705 0.2564 0.2389 0.2440 0.2440
0.2470 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83381487
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403459.11095854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43264048
PAW double counting = 61066.42590780 -59444.57531608
entropy T*S EENTRO = -0.00134030
eigenvalues EBANDS = -2500.89701561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94151066 eV
energy without entropy = -414.94017037 energy(sigma->0) = -414.94106390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2730
total energy-change (2. order) :-0.1806911E-05 (-0.1540894E-07)
number of electron 674.0000010 magnetization -0.0036276
augmentation part 200.1449713 magnetization -0.0026135
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.194894 electrons x Angstroem
Tr[quadrupol] -14366.391340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001111 eV
added-field ion interaction -0.485314 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16588932
Ewald energy TEWEN = 353517.00012342
-Hartree energ DENC = -403459.11019832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43263874
PAW double counting = 61066.42547719 -59444.57488422
entropy T*S EENTRO = -0.00133933
eigenvalues EBANDS = -2503.22985258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94151247 eV
energy without entropy = -414.94017314 energy(sigma->0) = -414.94106603
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8358 2 -73.8246 3 -73.8302 4 -73.8398 5 -73.8349
6 -73.8382 7 -73.8345 8 -73.8369 9 -73.8439 10 -73.8250
11 -73.8353 12 -73.8230 13 -73.8401 14 -73.8343 15 -73.8403
16 -73.8303 17 -74.3478 18 -74.3616 19 -74.3431 20 -74.3490
21 -74.3460 22 -74.3571 23 -74.3408 24 -74.3653 25 -74.3506
26 -74.3481 27 -74.3530 28 -74.3461 29 -74.3604 30 -74.3551
31 -74.3547 32 -74.3585 33 -74.3649 34 -74.3455 35 -74.3750
36 -74.3518 37 -74.3453 38 -74.3379 39 -74.3494 40 -74.3503
41 -74.3492 42 -74.3463 43 -74.3542 44 -74.3474 45 -74.3338
46 -74.3503 47 -74.3763 48 -74.3404 49 -73.8385 50 -73.8203
51 -73.8661 52 -73.8347 53 -73.8978 54 -73.8047 55 -73.8475
56 -73.8375 57 -73.8344 58 -73.8316 59 -73.8320 60 -73.8376
61 -73.8424 62 -73.8917 63 -73.8141 64 -73.8342 65 -38.2777
66 -38.8539 67 -39.1838 68 -39.8620 69 -75.3615 70 -76.1978
71 -76.3079 72 -77.0040 73 -95.2219
E-fermi : -0.1838 XC(G=0): -5.1515 alpha+bet : -5.3845
Fermi energy: -0.1838331522
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3433 1.00000
2 -20.5446 1.00000
3 -20.3829 1.00000
4 -18.5869 1.00000
5 -11.7739 1.00000
6 -9.7813 1.00000
7 -8.7155 1.00000
8 -8.4145 1.00000
9 -8.3253 1.00000
10 -7.9440 1.00000
11 -7.9415 1.00000
12 -7.9394 1.00000
13 -7.9384 1.00000
14 -7.9353 1.00000
15 -7.9329 1.00000
16 -7.3952 1.00000
17 -7.2835 1.00000
18 -7.2514 1.00000
19 -7.0117 1.00000
20 -7.0101 1.00000
21 -7.0072 1.00000
22 -6.8714 1.00000
23 -6.8682 1.00000
24 -6.8673 1.00000
25 -6.8613 1.00000
26 -6.8521 1.00000
27 -6.8487 1.00000
28 -6.8472 1.00000
29 -6.8458 1.00000
30 -6.8447 1.00000
31 -6.6938 1.00000
32 -6.4075 1.00000
33 -6.4062 1.00000
34 -6.4043 1.00000
35 -6.1284 1.00000
36 -6.1087 1.00000
37 -6.1063 1.00000
38 -6.1048 1.00000
39 -6.1019 1.00000
40 -6.1003 1.00000
41 -6.0982 1.00000
42 -6.0955 1.00000
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45 -6.0922 1.00000
46 -6.0886 1.00000
47 -6.0881 1.00000
48 -6.0834 1.00000
49 -6.0824 1.00000
50 -6.0061 1.00000
51 -6.0016 1.00000
52 -5.9979 1.00000
53 -5.9416 1.00000
54 -5.9380 1.00000
55 -5.9361 1.00000
56 -5.9334 1.00000
57 -5.9322 1.00000
58 -5.9283 1.00000
59 -5.7813 1.00000
60 -5.7726 1.00000
61 -5.7473 1.00000
62 -5.7415 1.00000
63 -5.7397 1.00000
64 -5.7331 1.00000
65 -5.6684 1.00000
66 -5.6209 1.00000
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68 -5.6138 1.00000
69 -5.6129 1.00000
70 -5.6098 1.00000
71 -5.6084 1.00000
72 -5.3240 1.00000
73 -5.2701 1.00000
74 -5.2674 1.00000
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76 -5.2648 1.00000
77 -5.2629 1.00000
78 -5.2363 1.00000
79 -5.1802 1.00000
80 -5.1693 1.00000
81 -5.1289 1.00000
82 -5.1201 1.00000
83 -5.1131 1.00000
84 -5.1040 1.00000
85 -5.1013 1.00000
86 -5.0997 1.00000
87 -5.0813 1.00000
88 -5.0664 1.00000
89 -5.0637 1.00000
90 -5.0604 1.00000
91 -5.0592 1.00000
92 -5.0590 1.00000
93 -5.0263 1.00000
94 -4.7003 1.00000
95 -4.6695 1.00000
96 -4.6623 1.00000
97 -4.6507 1.00000
98 -4.6493 1.00000
99 -4.6444 1.00000
100 -4.6160 1.00000
101 -4.6044 1.00000
102 -4.5999 1.00000
103 -4.5985 1.00000
104 -4.5945 1.00000
105 -4.5921 1.00000
106 -4.5913 1.00000
107 -4.5888 1.00000
108 -4.5880 1.00000
109 -4.5861 1.00000
110 -4.5813 1.00000
111 -4.5604 1.00000
112 -4.4903 1.00000
113 -4.4648 1.00000
114 -4.4597 1.00000
115 -4.4583 1.00000
116 -4.4578 1.00000
117 -4.4549 1.00000
118 -4.4265 1.00000
119 -4.1954 1.00000
120 -4.1749 1.00000
121 -4.1730 1.00000
122 -4.1707 1.00000
123 -4.1610 1.00000
124 -4.1583 1.00000
125 -4.1542 1.00000
126 -4.1500 1.00000
127 -4.1238 1.00000
128 -4.0880 1.00000
129 -4.0864 1.00000
130 -4.0749 1.00000
131 -4.0425 1.00000
132 -4.0244 1.00000
133 -4.0195 1.00000
134 -4.0108 1.00000
135 -4.0091 1.00000
136 -4.0021 1.00000
137 -4.0012 1.00000
138 -3.8781 1.00000
139 -3.8678 1.00000
140 -3.8672 1.00000
141 -3.8662 1.00000
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148 -3.7332 1.00000
149 -3.6597 1.00000
150 -3.6385 1.00000
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152 -3.6297 1.00000
153 -3.6275 1.00000
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155 -3.5944 1.00000
156 -3.5420 1.00000
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158 -3.5305 1.00000
159 -3.4382 1.00000
160 -3.3824 1.00000
161 -3.3809 1.00000
162 -3.3786 1.00000
163 -3.3768 1.00000
164 -3.3703 1.00000
165 -3.3680 1.00000
166 -3.2787 1.00000
167 -3.2750 1.00000
168 -3.2721 1.00000
169 -3.2707 1.00000
170 -3.2647 1.00000
171 -3.2576 1.00000
172 -3.2525 1.00000
173 -3.2377 1.00000
174 -3.2150 1.00000
175 -3.2035 1.00000
176 -3.1976 1.00000
177 -3.1897 1.00000
178 -3.1873 1.00000
179 -3.1851 1.00000
180 -3.1814 1.00000
181 -3.1810 1.00000
182 -3.1789 1.00000
183 -3.1744 1.00000
184 -3.1723 1.00000
185 -3.1700 1.00000
186 -3.1696 1.00000
187 -3.1655 1.00000
188 -3.1609 1.00000
189 -3.1583 1.00000
190 -3.1541 1.00000
191 -3.1511 1.00000
192 -3.1484 1.00000
193 -3.1328 1.00000
194 -3.0656 1.00000
195 -3.0471 1.00000
196 -3.0420 1.00000
197 -3.0365 1.00000
198 -3.0345 1.00000
199 -3.0234 1.00000
200 -3.0160 1.00000
201 -2.9874 1.00000
202 -2.9779 1.00000
203 -2.9708 1.00000
204 -2.9676 1.00000
205 -2.9571 1.00000
206 -2.9286 1.00000
207 -2.9020 1.00000
208 -2.8933 1.00000
209 -2.8868 1.00000
210 -2.8767 1.00000
211 -2.8611 1.00000
212 -2.8502 1.00000
213 -2.8486 1.00000
214 -2.8371 1.00000
215 -2.7970 1.00000
216 -2.5861 1.00000
217 -2.5267 1.00000
218 -2.4799 1.00000
219 -2.4777 1.00000
220 -2.4694 1.00000
221 -2.4671 1.00000
222 -2.4623 1.00000
223 -2.4600 1.00000
224 -2.4149 1.00000
225 -2.4126 1.00000
226 -2.4069 1.00000
227 -2.4066 1.00000
228 -2.4003 1.00000
229 -2.3884 1.00000
230 -2.3525 1.00000
231 -2.3462 1.00000
232 -2.3400 1.00000
233 -2.2919 1.00000
234 -2.2715 1.00000
235 -2.2580 1.00000
236 -2.2062 1.00000
237 -2.2008 1.00000
238 -2.2002 1.00000
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spin component 2
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0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71175
E6 (eV) : -19.9416
E8 (eV) : -17.7701
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389104.70547388378.87854************ -422.61418 -174.87083 18.09857
Hartree399360.63845398843.24404************ -284.63366 -158.59997 36.56498
E(xc) -2989.58614 -2990.14552 -3007.99909 -0.60075 -0.17305 -0.13723
Local ************************806550.51936 689.44131 334.37735 -59.31124
n-local 310.87090 304.02770 242.63785 0.28932 1.75990 2.14446
augment 3335.55223 3337.87223 3449.43105 0.67816 -1.07411 -0.37914
Kinetic 9853.89025 9871.15290 10141.43448 19.08864 -2.91495 3.83805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66702 -39.59415 -26.54854 0.00770 -0.02026 0.02605
-------------------------------------------------------------------------------------
Total -67.03634 -67.74436 -8.87936 1.65653 -1.51593 0.84449
in kB -34.72865 -35.09544 -4.60002 0.85817 -0.78534 0.43749
external pressure = -24.81 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.514E+00 0.345E+00 0.287E+04 0.504E+00 -.309E+00 -.287E+04 0.145E-01 -.409E-01 -.102E+01 -.155E-02 0.646E-03 0.513E-01
0.415E+00 -.612E+00 0.287E+04 -.401E+00 0.610E+00 -.287E+04 -.801E-02 -.642E-03 -.986E+00 -.437E-03 0.250E-03 0.511E-01
0.274E+00 -.445E+00 0.287E+04 -.244E+00 0.459E+00 -.287E+04 -.313E-01 -.167E-01 -.103E+01 0.219E-03 -.172E-04 0.506E-01
0.123E+01 -.162E+01 0.287E+04 -.122E+01 0.162E+01 -.287E+04 -.115E-01 -.372E-02 -.103E+01 0.112E-02 0.256E-03 0.514E-01
0.759E+00 0.163E+01 0.287E+04 -.768E+00 -.160E+01 -.287E+04 0.155E-01 -.287E-01 -.104E+01 -.654E-03 -.125E-02 0.512E-01
0.612E+00 0.118E+01 0.287E+04 -.601E+00 -.116E+01 -.287E+04 -.965E-02 -.218E-01 -.108E+01 0.152E-03 -.137E-03 0.521E-01
-.554E+00 0.223E+01 0.287E+04 0.563E+00 -.220E+01 -.287E+04 -.865E-02 -.393E-01 -.105E+01 -.127E-02 0.254E-04 0.510E-01
0.145E+01 0.343E+00 0.287E+04 -.144E+01 -.343E+00 -.287E+04 -.876E-02 0.721E-02 -.104E+01 0.451E-03 -.899E-03 0.516E-01
-.322E+00 -.192E+01 0.287E+04 0.318E+00 0.192E+01 -.286E+04 0.750E-02 -.591E-02 -.102E+01 0.357E-04 0.122E-02 0.518E-01
-.211E+00 -.104E+01 0.287E+04 0.182E+00 0.106E+01 -.287E+04 0.344E-01 -.208E-01 -.102E+01 -.511E-03 0.741E-03 0.507E-01
-.148E+01 -.898E+00 0.287E+04 0.146E+01 0.891E+00 -.287E+04 0.255E-01 0.612E-02 -.989E+00 -.715E-03 0.119E-02 0.518E-01
0.326E+00 -.142E+01 0.288E+04 -.329E+00 0.144E+01 -.288E+04 0.441E-02 -.285E-01 -.102E+01 0.183E-02 -.138E-03 0.503E-01
-.143E+01 0.937E+00 0.287E+04 0.143E+01 -.948E+00 -.287E+04 0.372E-02 0.125E-01 -.106E+01 -.870E-03 0.678E-03 0.519E-01
-.757E+00 0.127E+01 0.287E+04 0.765E+00 -.125E+01 -.287E+04 -.107E-01 -.171E-01 -.104E+01 0.693E-03 -.758E-03 0.507E-01
-.640E+00 0.674E+00 0.287E+04 0.639E+00 -.683E+00 -.287E+04 0.338E-02 0.797E-02 -.991E+00 0.267E-03 0.932E-04 0.517E-01
0.669E+00 0.718E+00 0.288E+04 -.673E+00 -.698E+00 -.288E+04 0.662E-02 -.166E-01 -.104E+01 0.122E-02 -.187E-02 0.506E-01
0.391E+00 -.200E+01 0.106E+04 -.396E+00 0.201E+01 -.106E+04 0.917E-02 -.198E-01 -.370E+00 -.876E-03 0.108E-02 0.174E+00
-.178E+01 0.475E+00 0.107E+04 0.178E+01 -.444E+00 -.107E+04 -.215E-02 -.327E-01 -.434E+00 -.502E-04 -.139E-03 0.173E+00
-.244E+01 -.255E+01 0.107E+04 0.244E+01 0.258E+01 -.107E+04 -.795E-02 -.359E-01 -.369E+00 0.122E-03 0.878E-03 0.172E+00
0.354E+01 0.680E+00 0.107E+04 -.354E+01 -.641E+00 -.107E+04 0.954E-03 -.362E-01 -.317E+00 -.357E-03 -.145E-02 0.175E+00
-.235E+00 0.130E+01 0.106E+04 0.236E+00 -.131E+01 -.106E+04 -.188E-02 0.113E-01 -.377E+00 -.146E-03 0.390E-03 0.173E+00
0.277E+01 0.394E+01 0.106E+04 -.272E+01 -.394E+01 -.106E+04 -.531E-01 0.636E-03 -.405E+00 -.515E-03 -.110E-02 0.174E+00
0.504E+00 -.158E+01 0.106E+04 -.477E+00 0.160E+01 -.106E+04 -.307E-01 -.134E-01 -.356E+00 0.727E-04 0.864E-03 0.173E+00
0.123E+01 0.231E+01 0.106E+04 -.116E+01 -.231E+01 -.106E+04 -.660E-01 0.783E-03 -.437E+00 0.748E-03 -.107E-02 0.175E+00
-.330E+01 0.437E+00 0.108E+04 0.328E+01 -.393E+00 -.108E+04 0.186E-01 -.408E-01 -.395E+00 -.197E-03 -.321E-03 0.172E+00
-.585E+00 -.538E+01 0.107E+04 0.587E+00 0.539E+01 -.107E+04 0.269E-02 -.379E-02 -.337E+00 0.673E-03 0.803E-03 0.173E+00
0.149E+01 0.742E+00 0.108E+04 -.149E+01 -.746E+00 -.108E+04 -.297E-02 0.129E-01 -.321E+00 0.621E-03 -.106E-02 0.173E+00
0.246E+01 -.491E+01 0.107E+04 -.247E+01 0.490E+01 -.107E+04 0.107E-01 0.236E-02 -.350E+00 0.895E-04 0.110E-02 0.175E+00
-.267E+01 0.355E+01 0.106E+04 0.266E+01 -.356E+01 -.106E+04 0.906E-02 0.792E-02 -.397E+00 -.113E-03 -.864E-03 0.173E+00
-.233E+00 0.456E+00 0.106E+04 0.210E+00 -.477E+00 -.106E+04 0.287E-01 0.215E-01 -.422E+00 -.408E-03 0.798E-03 0.174E+00
-.876E+00 0.519E+01 0.107E+04 0.829E+00 -.520E+01 -.107E+04 0.456E-01 0.436E-02 -.417E+00 -.118E-03 -.736E-03 0.172E+00
0.695E-01 -.260E+01 0.105E+04 -.667E-01 0.251E+01 -.105E+04 -.143E-02 0.919E-01 -.504E+00 0.487E-03 0.898E-03 0.175E+00
0.884E+01 0.170E+02 -.746E+03 -.880E+01 -.170E+02 0.746E+03 -.515E-01 0.185E-02 0.269E+00 -.211E-02 -.671E-04 0.176E+00
0.141E+02 -.518E+01 -.733E+03 -.142E+02 0.517E+01 0.732E+03 0.253E-01 0.135E-01 0.383E+00 -.132E-03 -.472E-03 0.178E+00
0.915E+01 0.936E+01 -.765E+03 -.918E+01 -.935E+01 0.764E+03 0.442E-01 -.287E-02 0.392E+00 -.310E-05 -.111E-02 0.177E+00
0.262E+01 -.381E+01 -.765E+03 -.265E+01 0.378E+01 0.764E+03 0.293E-01 0.361E-01 0.420E+00 0.140E-02 -.838E-03 0.176E+00
0.256E+01 0.134E+02 -.779E+03 -.254E+01 -.134E+02 0.779E+03 -.138E-01 0.144E-01 0.371E+00 -.222E-03 -.275E-03 0.174E+00
-.387E+01 -.564E+01 -.781E+03 0.386E+01 0.563E+01 0.781E+03 0.104E-01 0.973E-02 0.402E+00 -.794E-04 0.617E-03 0.175E+00
0.240E+01 0.610E+01 -.781E+03 -.240E+01 -.612E+01 0.781E+03 0.940E-03 0.165E-01 0.390E+00 -.182E-02 0.107E-02 0.176E+00
0.702E+01 -.601E+01 -.773E+03 -.701E+01 0.607E+01 0.773E+03 -.197E-01 -.737E-01 0.405E+00 0.889E-03 -.992E-04 0.176E+00
-.151E+02 -.721E+01 -.747E+03 0.151E+02 0.719E+01 0.747E+03 -.227E-01 0.210E-01 0.395E+00 0.405E-03 0.486E-03 0.175E+00
-.794E+01 0.137E+02 -.743E+03 0.803E+01 -.137E+02 0.742E+03 -.101E+00 0.249E-01 0.459E+00 -.120E-03 -.801E-03 0.174E+00
-.234E+01 -.786E+01 -.720E+03 0.232E+01 0.787E+01 0.720E+03 0.214E-01 -.174E-01 0.322E+00 -.166E-02 0.102E-02 0.177E+00
-.901E+01 0.514E+01 -.771E+03 0.900E+01 -.522E+01 0.771E+03 -.870E-02 0.955E-01 0.413E+00 0.229E-02 -.154E-02 0.175E+00
-.660E+01 -.150E+02 -.756E+03 0.660E+01 0.151E+02 0.755E+03 0.637E-02 -.925E-01 0.436E+00 -.104E-02 0.182E-02 0.176E+00
-.183E+01 -.129E+01 -.786E+03 0.181E+01 0.130E+01 0.786E+03 0.197E-01 -.816E-02 0.372E+00 0.661E-03 0.546E-03 0.176E+00
0.368E+01 -.185E+02 -.774E+03 -.369E+01 0.184E+02 0.773E+03 0.413E-02 0.871E-01 0.210E+00 0.239E-03 0.599E-03 0.176E+00
-.299E+01 0.594E+01 -.783E+03 0.300E+01 -.593E+01 0.783E+03 -.204E-01 -.270E-02 0.375E+00 0.139E-02 -.947E-03 0.174E+00
0.104E+02 0.575E+02 -.243E+04 -.103E+02 -.580E+02 0.243E+04 -.529E-01 0.514E+00 0.136E+01 -.217E-02 0.427E-03 0.578E-01
0.249E+02 0.576E+02 -.260E+04 -.249E+02 -.578E+02 0.260E+04 0.892E-02 0.194E+00 0.962E+00 -.256E-02 -.357E-03 0.553E-01
0.660E+02 0.564E+02 -.250E+04 -.665E+02 -.573E+02 0.250E+04 0.550E+00 0.854E+00 0.222E+01 -.174E-02 0.258E-04 0.574E-01
-.948E+01 0.646E+02 -.258E+04 0.950E+01 -.647E+02 0.258E+04 -.228E-01 0.796E-01 0.875E+00 0.538E-03 -.122E-02 0.548E-01
0.207E+02 -.805E+02 -.246E+04 -.204E+02 0.813E+02 0.245E+04 -.344E+00 -.868E+00 0.232E+01 -.171E-02 0.879E-03 0.564E-01
0.120E+02 -.243E+02 -.262E+04 -.121E+02 0.244E+02 0.262E+04 0.652E-01 -.843E-01 0.885E+00 0.144E-02 -.119E-02 0.546E-01
0.519E+02 -.276E+02 -.257E+04 -.524E+02 0.278E+02 0.256E+04 0.392E+00 -.235E+00 0.122E+01 0.117E-02 -.766E-03 0.583E-01
0.864E+01 0.674E+01 -.264E+04 -.867E+01 -.671E+01 0.264E+04 0.203E-01 -.204E-01 0.965E+00 -.146E-03 -.839E-03 0.557E-01
0.109E+02 0.172E+02 -.264E+04 -.109E+02 -.173E+02 0.264E+04 0.508E-01 0.117E+00 0.955E+00 -.367E-03 0.170E-03 0.545E-01
-.139E+01 0.119E+02 -.261E+04 0.128E+01 -.119E+02 0.261E+04 0.958E-01 0.198E-01 0.987E+00 0.242E-02 -.104E-02 0.552E-01
-.269E+02 0.186E+02 -.263E+04 0.268E+02 -.187E+02 0.263E+04 0.252E-02 0.477E-01 0.942E+00 0.241E-02 -.132E-02 0.543E-01
-.750E+02 0.219E+02 -.252E+04 0.751E+02 -.221E+02 0.252E+04 -.203E+00 0.151E+00 0.691E+00 0.150E-02 -.563E-03 0.560E-01
-.134E+02 -.231E+02 -.263E+04 0.134E+02 0.231E+02 0.263E+04 -.438E-01 -.587E-01 0.961E+00 -.957E-03 0.170E-02 0.559E-01
-.437E+02 -.800E+02 -.247E+04 0.440E+02 0.800E+02 0.247E+04 -.332E+00 -.327E-01 0.444E+00 -.892E-03 0.201E-02 0.588E-01
-.686E+01 -.513E+02 -.262E+04 0.692E+01 0.514E+02 0.262E+04 -.566E-01 -.171E+00 0.965E+00 -.340E-03 0.134E-02 0.547E-01
-.355E+02 -.287E+02 -.261E+04 0.356E+02 0.287E+02 0.261E+04 -.489E-01 -.516E-01 0.973E+00 0.149E-02 0.649E-03 0.560E-01
-.119E+02 0.297E+02 -.237E+03 0.118E+02 -.296E+02 0.238E+03 0.672E+00 -.535E+00 0.309E+01 -.713E-04 0.165E-03 -.455E-02
-.421E+02 -.278E+02 -.246E+03 0.451E+02 0.294E+02 0.242E+03 -.238E+01 -.116E+01 0.538E+01 -.927E-04 0.156E-03 -.372E-02
-.284E+02 0.340E+02 -.312E+03 0.338E+02 -.367E+02 0.315E+03 -.608E+01 0.332E+01 -.272E+01 -.535E-03 0.313E-03 -.481E-02
0.203E+02 -.905E+02 -.332E+03 -.205E+02 0.976E+02 0.335E+03 0.137E+00 -.744E+01 -.279E+01 -.394E-04 -.494E-03 -.489E-02
-.605E+02 -.150E+03 -.169E+04 0.407E+02 0.151E+03 0.170E+04 0.188E+02 0.150E-01 -.132E+02 -.680E-03 0.785E-04 -.265E-01
0.167E+03 -.319E+01 -.181E+04 -.196E+03 -.176E+02 0.179E+04 0.300E+02 0.209E+02 0.226E+02 -.822E-04 0.535E-03 -.282E-01
-.200E+03 0.229E+03 -.165E+04 0.223E+03 -.250E+03 0.166E+04 -.256E+02 0.222E+02 -.642E+01 -.130E-02 0.121E-02 -.282E-01
0.267E+03 0.260E+00 -.165E+04 -.319E+03 0.487E+01 0.165E+04 0.507E+02 -.626E+01 0.761E+00 0.904E-03 0.417E-03 -.298E-01
-.174E+03 -.438E+02 -.174E+04 0.176E+03 0.511E+02 0.175E+04 0.201E+01 -.725E+01 -.163E+02 -.775E-03 0.478E-03 -.293E-01
-----------------------------------------------------------------------------------------------
-.683E+02 -.242E+02 0.140E+01 0.568E-13 0.000E+00 0.166E-10 0.683E+02 0.242E+02 -.853E+01 -.247E-02 0.290E-02 0.714E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00125 6.36631 0.02046 0.002442 -0.004069 -0.003662
9.61806 8.76688 0.01572 0.005027 -0.002245 0.005892
8.23220 6.36714 0.02173 -0.001570 -0.002190 -0.019511
6.84419 8.76718 0.02791 -0.000570 -0.002300 -0.007811
12.38599 3.96473 0.02148 0.005671 -0.002007 -0.003533
11.00330 1.56240 0.03085 0.001918 -0.000433 0.000007
9.61763 3.96477 0.02418 -0.001246 -0.002366 -0.013069
2.68838 1.56482 0.02060 -0.001621 0.006041 -0.002137
15.15940 8.76662 0.03211 0.003856 -0.002403 -0.000400
13.77127 6.36780 0.01727 0.004529 -0.002666 -0.004252
12.38654 8.76613 0.02269 0.003182 -0.000345 0.006684
5.45844 6.36696 0.01788 0.002696 -0.005663 -0.010485
8.23048 1.56236 0.02711 0.001210 0.002217 -0.002811
6.84664 3.96360 0.02145 -0.002935 0.001271 -0.004950
5.45948 1.56320 0.02586 0.002101 -0.001098 -0.005994
4.07271 3.96394 0.01729 0.003679 0.001453 -0.013764
12.38702 7.16132 2.31796 0.002660 -0.003107 -0.004302
11.00305 4.75756 2.31905 -0.001789 -0.001573 -0.013007
9.61816 7.16431 2.31510 -0.004977 0.000424 -0.004577
13.77257 4.76001 2.30708 0.007996 0.001565 0.004817
11.00305 9.56060 2.32339 -0.001882 0.001053 0.003858
4.07672 2.36093 2.31961 -0.007731 -0.004199 -0.020995
8.23471 9.56537 2.31522 -0.003168 0.004823 -0.008015
12.39213 2.35650 2.32161 0.002451 0.004958 0.003758
8.23213 4.75986 2.31342 -0.003329 0.003215 -0.006123
6.84286 7.16108 2.31493 0.004593 0.001578 -0.000546
5.45846 4.75813 2.30739 -0.002339 0.007722 -0.002182
15.15959 7.15908 2.31780 0.004204 -0.002537 -0.000287
9.61893 2.35479 2.32218 -0.000521 0.003202 -0.003233
13.77241 9.56036 2.32716 0.005671 0.000406 -0.003985
6.84539 2.35864 2.32242 -0.000970 -0.001126 -0.007834
16.54659 9.55449 2.33569 0.001948 -0.004009 0.000977
5.46138 3.15184 4.57456 -0.012848 -0.000372 -0.032773
4.06787 5.55167 4.55368 0.009988 0.006696 0.004107
2.68176 3.15121 4.57198 0.010764 0.006099 0.006279
12.38318 5.55014 4.56942 0.001773 0.001518 -0.011395
6.84561 0.75538 4.58747 0.004942 0.006830 -0.008859
11.00140 7.95623 4.58200 0.001435 0.001308 -0.013899
4.07243 0.75833 4.58250 -0.001231 -0.005702 -0.012959
13.77344 7.96177 4.57749 -0.001978 -0.007939 -0.002308
9.62166 5.55266 4.56733 -0.016338 0.003522 0.007078
8.24141 3.14982 4.57100 -0.013604 0.012713 0.012438
6.84501 5.55557 4.55667 -0.000530 -0.006952 0.026767
11.00521 3.14422 4.58018 -0.017779 0.022530 0.003451
8.23004 7.97131 4.56359 0.005527 -0.034237 0.017429
1.29940 0.75406 4.58780 0.000243 -0.003635 -0.017362
5.45874 7.94988 4.59341 0.000889 -0.016154 0.003435
9.61872 0.75106 4.59183 -0.007426 0.005094 -0.006539
6.84802 3.93549 6.84251 0.010392 0.004444 0.033077
5.45380 1.54126 6.88594 0.019495 0.027492 -0.020634
4.04822 3.93736 6.83978 0.040807 -0.015739 -0.028187
8.23057 1.54539 6.88979 -0.002736 0.019383 -0.004529
5.45424 6.34662 6.85322 -0.009618 -0.028679 0.015479
15.15292 8.75287 6.89354 0.000715 0.000814 -0.012037
13.75333 6.35760 6.84143 -0.007827 0.003644 -0.005269
12.38388 8.75353 6.88743 -0.001234 0.009282 -0.015541
2.67843 1.54406 6.88583 0.004943 -0.001822 -0.018763
12.37802 3.94841 6.87853 -0.013268 0.002579 -0.020391
10.99864 1.54700 6.89479 -0.012507 0.013601 -0.027499
9.62459 3.94687 6.87687 -0.052251 -0.003189 0.017294
9.61627 8.75703 6.88225 -0.010528 -0.016087 -0.030567
8.24506 6.36981 6.82846 -0.045264 -0.071644 0.106717
6.84598 8.75687 6.88780 0.002814 -0.016592 -0.034326
11.00173 6.35427 6.88052 -0.006417 -0.009507 -0.037079
8.35205 3.59861 9.52810 0.501487 -0.351994 3.284605
8.16496 5.36914 8.73647 0.675096 0.369436 0.898659
5.54683 4.85044 9.58802 -0.589422 0.621803 -0.285668
4.72225 6.19633 9.56692 -0.019741 -0.436715 -0.058452
7.72526 5.15633 9.63943 -1.020749 0.459634 -0.689226
4.71737 5.27756 9.21001 0.618527 0.122812 0.414073
8.67140 3.32450 10.67184 -2.084275 0.379735 -0.990475
6.30811 4.58583 11.40915 -1.417554 -1.127192 0.700606
7.73006 4.47214 11.47358 3.424101 0.057590 -3.025278
-----------------------------------------------------------------------------------
total drift: -0.000186 -0.000206 0.011365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.6532630568 eV
energy without entropy= -452.6519237295 energy(sigma->0) = -452.65281661
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.215 7.202 7.792
10 0.374 0.213 7.204 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.195 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.197 7.834
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.836
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.215 7.801
50 0.375 0.213 7.204 7.792
51 0.367 0.212 7.210 7.789
52 0.375 0.215 7.202 7.792
53 0.362 0.215 7.205 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.790
60 0.375 0.216 7.207 7.799
61 0.376 0.215 7.201 7.792
62 0.381 0.226 7.211 7.818
63 0.374 0.213 7.205 7.791
64 0.375 0.215 7.203 7.792
65 0.868 0.417 0.206 1.491
66 1.112 0.658 0.311 2.080
67 1.121 0.615 0.329 2.065
68 1.163 0.610 0.341 2.115
69 0.152 0.626 0.000 0.778
70 0.148 0.636 0.000 0.784
71 0.154 0.614 0.000 0.769
72 0.155 0.627 0.000 0.782
73 0.534 0.664 0.086 1.284
--------------------------------------------------
tot 29.09 21.07 462.11 512.28
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 -0.000 0.000 -0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5383.115
User time (sec): 4355.292
System time (sec): 1027.823
Elapsed time (sec): 5394.744
Maximum memory used (kb): 214300.
Average memory used (kb): N/A
Minor page faults: 123698
Major page faults: 7
Voluntary context switches: 3263